MMsINC Database Search


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MMsINC code: MMs01165585

Type: Neutral
Formula: C₂₀H₁₉Cl₂N₃O

SMILES:

Clc1ccccc1-c1nn(c(c1)C(=O)NCC(C)C)-c1ccc(Cl)cc1

InChI:

InChI=1/C20H19Cl2N3O/c1-13(2)12-23-20(26)19-11-18(16-5-3-4-6-17(16)22)24-25(19)15-9-7-14(21)8-10-15/h3-11,13H,12H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6441 kcal/mol

Physical Properties
Molecular Weight: 388.298 g/mol	logS: -6.43235	SlogP: 5.2319	Reactive groups: 0

Topological Properties
Globularity: 0.0424584	Sterimol/B1: 2.4097	Sterimol/B2: 3.62316	Sterimol/B3: 4.05244
Sterimol/B4: 11.7739	Sterimol/L: 15.9411

Surface and Volume Properties
Accessible surface: 646.061	Positive charged surface: 323.085	Negative charged surface: 322.976	Volume: 356.625
Hydrophobic surface: 560.334	Hydrophilic surface: 85.727

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.